Improving Sensitivity of Enzyme to Organophosphorous Compounds by Combining Experiment and Theory Methods

Chemical Research in Chinese Universities ›› 2012, Vol. 28 ›› Issue (4): 707-711.

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Improving Sensitivity of Enzyme to Organophosphorous Compounds by Combining Experiment and Theory Methods

WANG Yue-xi¹, WANG Ye¹, HAN Wei-wei¹, FENG Yan^1,2

1. Key Laboratory for Molecular Enzymology and Engineering, Ministry of Education, Jilin University, Changchun 130012, P. R. China;
2. State Key Laboratory of Microbial Metabolism, College of Life Science and Biotechnology, Shanghai Jiaotong University, Shanghai 200240, P. R. China

Received:2011-10-18 Revised:2011-12-02 Online:2012-07-25 Published:2012-07-25
Supported by:
Supported by the National Program on Key Basic Research Project of China(No.2012CB721003), the National Natural Science Foundation of China(No.31070638) and the Natural Science Foundation of Jilin Province, China(No.201015109).

Abstract

Abstract: In this paper, we compared the sensitivities of AFEST(a thermophilic esterase from the archaea Archaeoglobus fulgidus) and acetylcholinesterase(AChE) towards five organophosphorus compounds(OPs) by means of molecular docking, and found that only the docking energy between AFEST and dichlorvos is lower than that between AChE and dichlorvos. Via the docking model of AFEST and dichlorvos, Arg43 was found to play an important role in the interaction between AFEST and dichlorvos by means of stabilizing the complex. Then mutant R43S was constructed, the IC₅₀(the concentration required to reduce virus-induced cytopathicity by 50% is estimated as 50% inhibitory concentration) of which to dichlorvos was lower than that of the wild type AFEST by a factor of 1.56, indicating the enhanced sensitivity of mutant R43S to dichlorvos. Combining of theory with experiment, we have obtained important structure-function information of AFEST, which will be helpful to the further studies of esterase.

Key words: Organophosphorus compound, Thermophilic esterase, Docking, Mutagenesis, Inhibition

WANG Yue-xi, WANG Ye, HAN Wei-wei, FENG Yan. Improving Sensitivity of Enzyme to Organophosphorous Compounds by Combining Experiment and Theory Methods[J]. Chemical Research in Chinese Universities, 2012, 28(4): 707-711.

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Improving Sensitivity of Enzyme to Organophosphorous Compounds by Combining Experiment and Theory Methods

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